GENERAL INFO

Title: /env_corr/b2 tripl_vert_sa3_vac
Browse item: https://tungsten.ch.uj.edu.pl:443/browse/handle/100/479
Program: Molcas 21.06 - mradon01
Author: Mariusz, Radon
Formula: C6FeN6
Calculation type: Single point
Method: CASSCF CASPT2

Atomic coordinates [Å]

Atom x y z basis set
TYPE (primitive) / [contracted]

MOLECULAR INFO

Symmetry

Inversion through the origin

Character Table for Ci
Charge -4.000
Multiplicity 3

Integrals
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Relativistic Douglas-Kroll integrals
Orbital angular momentum around ( 0.0000 0.0000 0.0000 )
Velocity quadrupole around ( 0.0000 0.0000 0.0000 )
Cholesky decomposed two-electron repulsion integrals
- CD Threshold: 0.10E-05

Bond distances

Atom1 Atom2 Distance
Fe1 C4 1.912361
Fe1 C3 1.912361
Fe1 C2 1.912361
Fe1 C8 1.912361
Fe1 C9 1.912361
Fe1 C10 1.912361
C2 N5 1.168431
C3 N6 1.168431
C4 N7 1.168431
C8 N11 1.168431
C9 N12 1.168431
C10 N13 1.168431

JOB |

RASSCF

Wave function specification
Number of closed shell electrons 98
Number of electrons in active shells 10
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 49
Number of active orbitals 10
Number of secondary orbitals 307
Spin quantum number 1.0
State symmetry 1
Total molecular charge -4.00

Orbital specifications
Symmetry species 1 2
ag au
Frozen orbitals 0 0
Inactive orbitals 22 27
Active orbitals 10 0
RAS1 orbitals 0 0
RAS2 orbitals 10 0
RAS3 orbitals 0 0
Secondary orbitals 157 150
Deleted orbitals 0 0
Number of basis functions 189 177

CI expansion specifications
Number of determinants 44100
Number of root(s) required 3
CI roots used / Weights
1 2 3
0.333 0.333 0.333
Highest root included in the CI 3
Root passed to geometry opt. 3

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -1825.018221 0.00 0
2 -1825.018220 0.00 0
3 -1825.018219 0.00 0

Wave functions / Weights of the most important CSFs

Conf 1111111111 Roots
1 2 3

Natural Occupation numbers

Active orbitals

Symmetry 1 Roots
1 2 3
23ag 1.988792 1.988791 1.965437
24ag 1.965455 1.965459 1.988819
25ag 1.944189 0.990097 1.945121
26ag 1.945117 1.945118 0.989181
27ag 0.990082 1.944179 1.945095
28ag 0.045736 0.045736 0.017758
29ag 1.013775 1.013759 0.042487
30ag 0.043383 0.043396 1.014691
31ag 0.045685 0.017788 0.045710
32ag 0.017786 0.045676 0.045703

Electrostatic moments

Charge
-4.000

Dipole moment [Debye]

Roots
1 2 3

Quadrupole moment [Debye**Ang]

Roots
1 2 3

Population analysis

Mulliken atomic charges

JOB |

CASPT2

Wave function specification
Number of closed shell electrons 64
Number of electrons in active shells 10
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 32
Number of active orbitals 10
Number of secondary orbitals 307
Spin quantum number 1.0
State symmetry 1
Total molecular charge -4.00

Orbital specifications
Symmetry species 1 2
ag au
Frozen orbitals 8 9
Inactive orbitals 14 18
Active orbitals 10 0
Secondary orbitals 157 150
Deleted orbitals 0 0
Number of basis functions 189 177

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -1827.5736308628 0.00 0 0.55698
2 -1827.5736389494 -0.00 -2 0.55697
3 -1827.5736196687 0.00 2 0.55698

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